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Ice nucleation plays a significant role in a large number of natural andtechnological processes, but it is challenging to investigate experimentallybecause of the small time (ns) and short length scales (nm) involved. On theother hand, conventional molecular simulations struggle to cope with therelatively long timescale required for critical ice nuclei to form. One way totackle this issue is to take advantage of free energy or path samplingtechniques. Unfortunately, these are computationally costly. Seeded moleculardynamics is a much less demanding alternative that has been successfullyapplied already to study the homogeneous freezing of water. However, in thecase of heterogeneous ice nucleation, nature's favourite route to form ice, anarray of suitable interfaces between the ice seeds and the substrate ofinterest has to be built - and this is no trivial task. In this paper, wepresent a Heterogeneous SEEDing approach (HSEED) which harnesses a randomstructure search framework to tackle the ice-substrate challenge, thus enablingseeded molecular dynamics simulations of heterogeneous ice nucleation oncrystalline surfaces. We validate the HSEED framework by investigating thenucleation of ice on: (i) model crystalline surfaces, using the coarse-grainedmW model; and (ii) cholesterol crystals, employing the fully atomisticTIP4P/Ice water model. We show that the HSEED technique yields results inexcellent agreement with both metadynamics and forward flux samplingsimulations. Because of its computational efficiency, the HSEED method allowsone to rapidly assess the ice nucleation ability of whole libraries ofcrystalline substrates - a long-awaited computational development in e.g.atmospheric science.

Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces